CID 12422780

2-hydroxy-5-(methylsulfonyl)benzoic acid

Structural Information

Molecular Formula
C8H8O5S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)O)C(=O)O
InChI
InChI=1S/C8H8O5S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey
QOSVPLTVKMHNQV-UHFFFAOYSA-N
Compound name
2-hydroxy-5-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

216.00925 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.016526 140.3
[M+Na]+ 238.998468 149.3
[M-H]- 215.001974 142.1
[M+NH4]+ 234.043073 158.0
[M+K]+ 254.972408 146.5
[M+H-H2O]+ 199.006510 135.5
[M+HCOO]- 261.007451 155.8
[M+CH3COO]- 275.023101 178.5
[M+Na-2H]- 236.983916 143.5
[M]+ 216.00870142 142.9
[M]- 216.00979858 142.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe